On the stability of S(OF)2: A coupled-cluster analysis of the structures and thermochemical properties for conformers of sulfur-oxyfluorides

► High level calculations have been performed on the C2, Cs, and C1 conformers of S(OF)2 using the (CCSD(T)) method for the first time. ► Our results show that several conformations of S(OF)2 can be isolated and are quite stable in the gas phase. ► ΔHfo values of both conformers are mildly exothermic, ranging from −58.9 to −84.2 kJ mol−1. ► The basis set effect is much more significant for the Cs than for the C2 conformer.